naphthalene+CH3+CF3 C12H9F3
B_60bb32ab8d · SMILES Cc1ccc2ccc(C(F)(F)F)cc2c1 · InChIKey LQLTUKVYBYOCMQ-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
38 infrared-active bands (500–3500 cm⁻¹); the strongest at 1338 cm⁻¹ (7.5 µm), 309 km/mol.
cheap input (B3LYP): blue curve, sticks orange at the curve's peak scale. Lorentzian, FWHM 10 cm⁻¹; axis in km mol⁻¹ per cm⁻¹.
Band heights from the molecule's dipole derivatives and the same B3LYP Hessian as the listed positions (double harmonic).
Predicted spectrum (rung 3, the learned correction): computed by the pipeline, not drawn on this page; licensed for ring-ip, CH-stretch, CH-oop (decision 65).
How well is this shape known?
| measured on (ΔH network v1.3) | spectrum overlap cheap → corrected | height error cheap → corrected |
|---|---|---|
| 8 unseen simple aromatics (layer A), DFT stand-in for the higher level | 0.28 → 0.98 | 0.23 → 0.10 |
| 31 molecules of unseen scaffolds, DFT stand-in for the higher level | 0.37 → 0.97 | 0.51 → 0.24 |
| against coupled cluster | not measured for this version | |
Overlap: similarity of the two broadened spectra (1 = the same shape). Height error: relative error per band, weighted by height (0 = the same heights). "Corrected" is the learned correction on molecules it never saw; the pipeline serves it for the licensed families. Open: the dipole derivatives themselves are computed at the cheap level (on benzene they differ from coupled cluster by about 20 %).
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
66 vibrational modes; imaginary modes negative. Shift = ωB97X − B3LYP; height = B3LYP band height (km/mol).
The B3LYP bands are drawn in the spectrum above; the table adds their heights, the ωB97X positions and the shift.
| # | B3LYP (cm⁻¹) | height (km/mol) | ωB97X (cm⁻¹) | shift |
|---|---|---|---|---|
| 1 | 12.8 | 0.00 | 56.3 | +43.4 |
| 2 | 75.5 | 0.05 | 91.3 | +15.8 |
| 3 | 94.9 | 0.34 | 121.5 | +26.6 |
| 4 | 122.8 | 0.67 | 138.1 | +15.3 |
| 5 | 135.2 | 0.30 | 141.9 | +6.7 |
| 6 | 200.7 | 0.21 | 209.5 | +8.8 |
| 7 | 259.6 | 2.47 | 264.8 | +5.2 |
| 8 | 282.0 | 0.20 | 287.4 | +5.4 |
| 9 | 284.8 | 1.35 | 293.1 | +8.3 |
| 10 | 360.7 | 0.41 | 368.5 | +7.9 |
| 11 | 375.9 | 0.15 | 380.6 | +4.6 |
| 12 | 425.0 | 0.70 | 435.4 | +10.4 |
| 13 | 441.5 | 3.14 | 446.7 | +5.2 |
| 14 | 462.3 | 0.83 | 465.2 | +2.9 |
| 15 | 491.5 | 7.74 | 496.2 | +4.7 |
| 16 | 520.4 | 0.69 | 528.9 | +8.5 |
| 17 | 575.1 | 1.98 | 580.2 | +5.1 |
| 18 | 600.5 | 3.23 | 606.4 | +5.8 |
| 19 | 602.0 | 13.90 | 610.9 | +8.9 |
| 20 | 648.8 | 1.53 | 651.3 | +2.6 |
| 21 | 679.2 | 1.36 | 691.9 | +12.7 |
| 22 | 713.6 | 9.94 | 719.1 | +5.5 |
| 23 | 767.3 | 0.78 | 774.5 | +7.2 |
| 24 | 779.3 | 0.63 | 793.2 | +13.9 |
| 25 | 790.5 | 0.36 | 798.6 | +8.1 |
| 26 | 806.0 | 0.02 | 818.2 | +12.1 |
| 27 | 856.7 | 41.58 | 872.0 | +15.4 |
| 28 | 888.1 | 2.76 | 901.9 | +13.8 |
| 29 | 934.6 | 21.99 | 952.2 | +17.5 |
| 30 | 943.4 | 28.73 | 953.2 | +9.8 |
| 31 | 958.4 | 0.09 | 979.4 | +21.0 |
| 32 | 972.2 | 3.99 | 988.7 | +16.5 |
| 33 | 974.2 | 0.80 | 1002.7 | +28.6 |
| 34 | 1039.4 | 0.23 | 1042.4 | +3.0 |
| 35 | 1077.5 | 4.66 | 1084.7 | +7.2 |
| 36 | 1090.2 | 67.15 | 1098.6 | +8.4 |
| 37 | 1168.7 | 25.64 | 1171.2 | +2.4 |
| 38 | 1180.4 | 257.15 | 1174.4 | -6.1 |
| 39 | 1188.8 | 14.09 | 1205.4 | +16.6 |
| 40 | 1206.7 | 109.93 | 1213.6 | +6.9 |
| 41 | 1211.5 | 68.76 | 1217.9 | +6.4 |
| 42 | 1239.7 | 53.92 | 1243.9 | +4.2 |
| 43 | 1276.2 | 54.42 | 1282.1 | +5.8 |
| 44 | 1301.1 | 5.88 | 1306.2 | +5.1 |
| 45 | 1337.7 | 308.52 | 1351.3 | +13.6 |
| 46 | 1382.6 | 30.23 | 1390.4 | +7.9 |
| 47 | 1422.5 | 5.27 | 1420.5 | -1.9 |
| 48 | 1432.6 | 14.43 | 1433.7 | +1.1 |
| 49 | 1444.1 | 0.05 | 1454.2 | +10.1 |
| 50 | 1471.9 | 11.51 | 1493.6 | +21.6 |
| 51 | 1510.1 | 5.99 | 1518.8 | +8.6 |
| 52 | 1513.0 | 6.06 | 1525.0 | +11.9 |
| 53 | 1528.6 | 16.91 | 1539.7 | +11.1 |
| 54 | 1567.7 | 3.57 | 1595.9 | +28.2 |
| 55 | 1628.6 | 0.24 | 1659.2 | +30.6 |
| 56 | 1673.6 | 25.03 | 1702.9 | +29.3 |
| 57 | 1694.5 | 0.92 | 1741.7 | +47.2 |
| 58 | 3042.1 | 34.37 | 3077.2 | +35.1 |
| 59 | 3092.8 | 19.11 | 3143.2 | +50.3 |
| 60 | 3129.1 | 14.85 | 3176.0 | +46.9 |
| 61 | 3175.6 | 4.61 | 3219.1 | +43.6 |
| 62 | 3176.6 | 16.49 | 3220.7 | +44.1 |
| 63 | 3187.4 | 4.99 | 3230.8 | +43.4 |
| 64 | 3194.1 | 27.83 | 3237.3 | +43.2 |
| 65 | 3214.5 | 10.36 | 3257.5 | +43.0 |
| 66 | 3216.9 | 1.55 | 3260.9 | +43.9 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 7 cm⁻¹; wb97x max |Δω| 8 cm⁻¹.
Provenance
- Releases: none yet
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-16, 2026-09-29 21:40:38 → 2026-09-29 22:50:48, 4209 s, peak 5.04 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Cheap-level band heights: dipole derivatives dipole_b3lyp_cphf.npz, Hessian hessian_b3lyp.npz
- Source files: corpus factory · manifest